4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid

C23H24ClNO4 — CID 67417393

IUPAC4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)C(O)=CC(=O)C1(Cc2ccc(Cl)cc2)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C23H24ClNO4/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)
InChIKeyKBXVCUKTDOSDRY-UHFFFAOYSA-N
MW413.90 g/mol
LogP4.26
Rot. Bonds7

About 4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid

4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 67417393) has the molecular formula C23H24ClNO4 and a molecular weight of 413.90 g/mol. Its IUPAC name is 4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID67417393
Molecular FormulaC23H24ClNO4
Molecular Weight413.90 g/mol
Exact Mass413.14
IUPAC Name4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)C(O)=CC(=O)C1(Cc2ccc(Cl)cc2)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C23H24ClNO4/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)
InChIKeyKBXVCUKTDOSDRY-UHFFFAOYSA-N
XLogP4.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid (CID 67417393) is 4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid is O=C(O)C(O)=CC(=O)C1(Cc2ccc(Cl)cc2)CCCN(Cc2ccccc2)C1.
What is the InChIKey of 4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is KBXVCUKTDOSDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29).
What are the key properties of 4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid?
4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 413.90 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 67417393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).